1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

C27H55N3O6Si3 — CID 169066976

IUPAC1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H55N3O6Si3/c1-25(2,3)37(10,11)33-18-19-21(35-38(12,13)26(4,5)6)22(36-39(14,15)27(7,8)9)23(34-19)30-17-16-20(29-32)28-24(30)31/h16-17,19,21-23,32H,18H2,1-15H3,(H,28,29,31)/t19-,21+,22?,23-/m1/s1
InChIKeyVKPKQNLIKHNXLI-SPVLSBBKSA-N
MW602.01 g/mol
LogP6.74
Rot. Bonds9

About 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one

1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (PubChem CID 169066976) has the molecular formula C27H55N3O6Si3 and a molecular weight of 602.01 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
PubChem CID169066976
Molecular FormulaC27H55N3O6Si3
Molecular Weight602.01 g/mol
Exact Mass601.34
IUPAC Name1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H55N3O6Si3/c1-25(2,3)37(10,11)33-18-19-21(35-38(12,13)26(4,5)6)22(36-39(14,15)27(7,8)9)23(34-19)30-17-16-20(29-32)28-24(30)31/h16-17,19,21-23,32H,18H2,1-15H3,(H,28,29,31)/t19-,21+,22?,23-/m1/s1
InChIKeyVKPKQNLIKHNXLI-SPVLSBBKSA-N
XLogP6.74
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one (CID 169066976) is 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
The InChIKey is VKPKQNLIKHNXLI-SPVLSBBKSA-N. The full InChI is InChI=1S/C27H55N3O6Si3/c1-25(2,3)37(10,11)33-18-19-21(35-38(12,13)26(4,5)6)22(36-39(14,15)27(7,8)9)23(34-19)30-17-16-20(29-32)28-24(30)31/h16-17,19,21-23,32H,18H2,1-15H3,(H,28,29,31)/t19-,21+,22?,23-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one?
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one has a molecular weight of 602.01 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one is sourced from PubChem (CID 169066976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).